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La2Mn4SiGe3

Alexandria ALEX

Alex-ID: agm039666182 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
La2Mn4SiGe3
Alex-ID
agm039666182
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
179.03
ų
Cell a
4.0451
Å
Cell b
4.0451
Å
Cell c
10.9414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mn4SiGe3
La
2.00 · 20.0%
Mn
4.00 · 40.0%
Si
1.00 · 10.0%
Ge
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.4795
eV/atom
Corrected total energy
-70.6033
eV
Raw total energy
-70.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4310
Total magnetisation
7.5277
μB

Additional Information

Prototype ID

AB2C3D4_66_spg1

Decomposition

La(Mn2Ge)2 La3Ge5 Mn3Si LaGe

Computed at

2025-02-26 03:26:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm039666182).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm039666182
data_agm039666182
_cell_length_a     4.04505
_cell_length_b     4.04505
_cell_length_c     10.94138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.02771
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.50000 0.50000 0.00391 1.00000
  La2 La 0.00000 0.00000 0.49797 1.00000
  Mn1 Mn 0.50000 0.00000 0.24457 1.00000
  Mn2 Mn 0.00000 0.50000 0.75147 1.00000
  Mn3 Mn 0.00000 0.50000 0.24457 1.00000
  Mn4 Mn 0.50000 0.00000 0.75147 1.00000
  Si1 Si 0.00000 0.00000 0.13038 1.00000
  Ge1 Ge 0.50000 0.50000 0.62661 1.00000
  Ge2 Ge 0.50000 0.50000 0.36941 1.00000
  Ge3 Ge 0.00000 0.00000 0.87842 1.00000
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